2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

C35H32F2N8O2 — CID 177015064

About 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 177015064) has the molecular formula C35H32F2N8O2 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 177015064
• Molecular Formula: C35H32F2N8O2
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.26
• IUPAC Name: 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C=[N+]=[N-])nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H32F2N8O2/c1-2-24-27(36)11-8-21-6-3-7-25(29(21)24)31-30(37)32-26(16-39-31)33(43-18-22-9-10-23(19-43)45(22)28(46)17-40-38)42-34(41-32)47-20-35-12-4-14-44(35)15-5-13-35/h1,3,6-8,11,16-17,22-23H,4-5,9-10,12-15,18-20H2
• InChIKey: AAPFWJUQXNHGJG-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 111.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

The IUPAC name of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone (CID 177015064) is 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone.

What is the SMILES notation for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

The canonical SMILES for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C=[N+]=[N-])nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

The InChIKey is AAPFWJUQXNHGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8O2/c1-2-24-27(36)11-8-21-6-3-7-25(29(21)24)31-30(37)32-26(16-39-31)33(43-18-22-9-10-23(19-43)45(22)28(46)17-40-38)42-34(41-32)47-20-35-12-4-14-44(35)15-5-13-35/h1,3,6-8,11,16-17,22-23H,4-5,9-10,12-15,18-20H2.

What are the key properties of 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone?

2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 634.69 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-diazo-1-[3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 177015064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).